N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 550757
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-14-9-16(21(2)20-14)18(24)19-15-10-17(23)22(12-15)11-13-7-5-4-6-8-13/h9,13,15H,3-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: FZQIKWSXBUOMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-ethyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.8782 cm^3
• Polarizability: 35.369946 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.526044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5851631
• LogD (pH = 7.4): 1.5852591
• Log P: 1.5852603

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.1